6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione

C12H14N2S — CID 3771063

IUPAC6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCCC1=CC(c2ccccc2)NC(=S)N1
InChIInChI=1S/C12H14N2S/c1-2-10-8-11(14-12(15)13-10)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,13,14,15)
InChIKeyARQAZXZMOHLMOZ-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.50
Rot. Bonds2

About 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione

6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 3771063) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID3771063
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCCC1=CC(c2ccccc2)NC(=S)N1
InChIInChI=1S/C12H14N2S/c1-2-10-8-11(14-12(15)13-10)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,13,14,15)
InChIKeyARQAZXZMOHLMOZ-UHFFFAOYSA-N
XLogP2.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione (CID 3771063) is 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione is CCC1=CC(c2ccccc2)NC(=S)N1.
What is the InChIKey of 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is ARQAZXZMOHLMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-10-8-11(14-12(15)13-10)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,13,14,15).
What are the key properties of 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione?
6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 218.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 3771063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).